[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate

C27H30O4 — CID 166987407

IUPAC[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1C2CC(C3CCCCC32)C1OC(=O)c1ccccc1C
InChIInChI=1S/C27H30O4/c1-16-9-3-5-11-18(16)26(28)30-24-22-15-23(21-14-8-7-13-20(21)22)25(24)31-27(29)19-12-6-4-10-17(19)2/h3-6,9-12,20-25H,7-8,13-15H2,1-2H3
InChIKeyGDKCRJRWEADLTB-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.51
Rot. Bonds4

About [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate

[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate (PubChem CID 166987407) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate.

Molecular Properties

Compound Name[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
PubChem CID166987407
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1C2CC(C3CCCCC32)C1OC(=O)c1ccccc1C
InChIInChI=1S/C27H30O4/c1-16-9-3-5-11-18(16)26(28)30-24-22-15-23(21-14-8-7-13-20(21)22)25(24)31-27(29)19-12-6-4-10-17(19)2/h3-6,9-12,20-25H,7-8,13-15H2,1-2H3
InChIKeyGDKCRJRWEADLTB-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate with MolForge

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Related Compounds

[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
CID 166987267
[2-(2-methylbenzoyl)peroxycyclohexyl] 2-methylbenzenecarboperoxoate
CID 173265290
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[10-(1H-pyrrole-2-carbonyloxy)-9-tricyclo[6.2.1.02,7]undecanyl] 1H-pyrrole-2-carboxylate
CID 170674267
[(3S)-1-methylpiperidin-3-yl] 2-methylbenzoate
CID 805331
phosphono 2-methylbenzoate
CID 66728080
2-methyl-N-[(1S,2S)-2-[(2-methylbenzoyl)amino]cyclohexyl]benzamide
CID 979091
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate
CID 174182076

Frequently Asked Questions

What is the IUPAC name of [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate?
The IUPAC name of [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate (CID 166987407) is [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate.
What is the SMILES notation for [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate?
The canonical SMILES for [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate is Cc1ccccc1C(=O)OC1C2CC(C3CCCCC32)C1OC(=O)c1ccccc1C.
What is the InChIKey of [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate?
The InChIKey is GDKCRJRWEADLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-16-9-3-5-11-18(16)26(28)30-24-22-15-23(21-14-8-7-13-20(21)22)25(24)31-27(29)19-12-6-4-10-17(19)2/h3-6,9-12,20-25H,7-8,13-15H2,1-2H3.
What are the key properties of [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate?
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate has a molecular weight of 418.53 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate is sourced from PubChem (CID 166987407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).